ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate

C26H36N6O2 — CID 58450434

IUPACethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(/C=C/c3ccccc3)CN3CCN(C)CC3)CC2)nc1
InChIInChI=1S/C26H36N6O2/c1-3-34-25(33)23-19-27-26(28-20-23)32-17-15-31(16-18-32)24(10-9-22-7-5-4-6-8-22)21-30-13-11-29(2)12-14-30/h4-10,19-20,24H,3,11-18,21H2,1-2H3/b10-9+
InChIKeyYMHOBGUIPDMKPH-MDZDMXLPSA-N
MW464.61 g/mol
LogP2.10
Rot. Bonds8

About ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 58450434) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID58450434
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Nameethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(/C=C/c3ccccc3)CN3CCN(C)CC3)CC2)nc1
InChIInChI=1S/C26H36N6O2/c1-3-34-25(33)23-19-27-26(28-20-23)32-17-15-31(16-18-32)24(10-9-22-7-5-4-6-8-22)21-30-13-11-29(2)12-14-30/h4-10,19-20,24H,3,11-18,21H2,1-2H3/b10-9+
InChIKeyYMHOBGUIPDMKPH-MDZDMXLPSA-N
XLogP2.10
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 58450434) is ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(C(/C=C/c3ccccc3)CN3CCN(C)CC3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is YMHOBGUIPDMKPH-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-3-34-25(33)23-19-27-26(28-20-23)32-17-15-31(16-18-32)24(10-9-22-7-5-4-6-8-22)21-30-13-11-29(2)12-14-30/h4-10,19-20,24H,3,11-18,21H2,1-2H3/b10-9+.
What are the key properties of ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-1-(4-methylpiperazin-1-yl)-4-phenylbut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 58450434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).